2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,4-oxadiazole

• ChemBase ID: 800747
• Molecular Formular: C9H15BN2O3
• Molecular Mass: 210.038
• Monoisotopic Mass: 210.11757275
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ocnn1
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1ocnn1
• InChI: InChI=1S/C9H15BN2O3/c1-8(2)9(3,4)15-10(14-8)5-7-12-11-6-13-7/h6H,5H2,1-4H3
• InChIKey: GYQGYJKRWXYCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,4-oxadiazole
• IUPAC Traditional name: 2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,4-oxadiazole
• Synonyms: 2-(1,3,4-OXADIAZOL-2-YL)METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.81159997
• LogD (pH = 7.4): 0.8116
• Log P: 0.8116
• Molar Refractivity: 50.8007 cm^3
• Polarizability: 21.013283 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%